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A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction

ORAL

Abstract

Self-interaction (SI) error, which results when exchange-correlation contributions to the total energy are approximated, limits the reliability of many density functional approximations. The Perdew-Zunger SI correction (PZSIC), when applied in conjunction with the local spin density approximation (LSDA), improves the description of many properties, but overall, this improvement is limited. Here we propose a modification to PZSIC that uses an iso-orbital indicator to identify regions where local SI corrections should be applied. Using this local-scaling SIC (LSIC) approach with LSDA, we analyze predictions for a wide range of properties including, for atoms, total energies, ionization potentials, and electron affinities, and for molecules, atomization energies, dissociation energy curves, reaction energies, and reaction barrier heights. LSIC preserves the results of PZSIC-LSDA for properties where it is successful and provides dramatic improvements for many of the other properties studied. Atomization energies calculated using LSIC are better than those of the Perdew, Burke, and Ernzerhof (PBE) generalized gradient approximation (GGA). LSIC also restores the uniform gas limit for the exchange energy that is lost in PZSIC-LSDA.

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Presenters

  • Rajendra Zope

    University of Texas, El Paso, Physics, University of Texas at El Paso, Physics, University of Texas, El Paso, University of Texas at El Paso

Authors

  • Rajendra Zope

    University of Texas, El Paso, Physics, University of Texas at El Paso, Physics, University of Texas, El Paso, University of Texas at El Paso

  • Yoh Yamamoto

    University of Texas, El Paso, University of Texas at El Paso, Physics, University of Texas at El Paso, Physics, University of Texas, El Paso

  • Carlos Diaz

    Physics, University of Texas at El Paso, University of Texas, El Paso, University of Texas at El Paso

  • Tunna Baruah

    University of Texas, El Paso, University of Texas at El Paso, Physics, University of Texas at El Paso, Physics, University of Texas, El Paso

  • Juan Peralta

    Physics, Central Michigan University, Central Michigan University, Central Michigan Univ

  • Koblar Alan Jackson

    Central Michigan University, Physics, Central Michigan University, Central Michigan Univ

  • Biswajit Santra

    Temple Univ, Temple University

  • John P. Perdew

    Temple Univ, Temple University, Depts. of Physics and Chemistry, Temple University